2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone

C18H21N3OS — CID 653296

IUPAC2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(N2CCCCC2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C18H21N3OS/c1-14-12-17(21-10-6-3-7-11-21)20-18(19-14)23-13-16(22)15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
InChIKeyFRSAVKSSBUBMDE-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.75
Rot. Bonds5

About 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone

2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone (PubChem CID 653296) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
PubChem CID653296
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(N2CCCCC2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C18H21N3OS/c1-14-12-17(21-10-6-3-7-11-21)20-18(19-14)23-13-16(22)15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
InChIKeyFRSAVKSSBUBMDE-UHFFFAOYSA-N
XLogP3.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
CID 2392581
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
1-{4-[(4,6-Dimethyl-pyrimidin-2-yl)-ethyl-amino]-3-methylsulfanyl-phenyl}-ethanone
CID 10686834
2-((4-Methyl-6-morpholinopyrimidin-2-yl)thio)-1-phenylethanone
CID 740781
1-[4-[[6-Methyl-2-(methylthio)-5-prop-2-enyl-4-pyrimidinyl]amino]phenyl]ethanone
CID 789775
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
1-(4-Chlorophenyl)-2-((4-methyl-6-morpholinopyrimidin-2-yl)thio)ethanone
CID 2141445
2-[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one
CID 3145649

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone (CID 653296) is 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone is Cc1cc(N2CCCCC2)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is FRSAVKSSBUBMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14-12-17(21-10-6-3-7-11-21)20-18(19-14)23-13-16(22)15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3.
What are the key properties of 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 327.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).